(4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C37H48O8 — CID 123652127

IUPAC(4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCCCC(=O)C[C@@H]1[C@]2(C)C(C(=O)c3c(O)cccc3[C@H]2CCC2CCCC2)C(=O)[C@@]2(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]12C
InChIInChI=1S/C37H48O8/c1-7-11-22(39)18-26-35(5)24(17-16-21-12-8-9-13-21)23-14-10-15-25(40)28(23)32(42)30(35)34(44)37(45)33(43)27(20(4)38)31(41)29(19(2)3)36(26,37)6/h10,14-15,19,21,24,26-27,29-30,40,45H,7-9,11-13,16-18H2,1-6H3/t24-,26-,27?,29?,30?,35-,36-,37+/m1/s1
InChIKeyNOWCIHNVJQIAFR-KMVLLJNVSA-N
MW620.78 g/mol
LogP5.59
Rot. Bonds9

About (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123652127) has the molecular formula C37H48O8 and a molecular weight of 620.78 g/mol. Its IUPAC name is (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
PubChem CID123652127
Molecular FormulaC37H48O8
Molecular Weight620.78 g/mol
Exact Mass620.33
IUPAC Name(4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCCCC(=O)C[C@@H]1[C@]2(C)C(C(=O)c3c(O)cccc3[C@H]2CCC2CCCC2)C(=O)[C@@]2(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]12C
InChIInChI=1S/C37H48O8/c1-7-11-22(39)18-26-35(5)24(17-16-21-12-8-9-13-21)23-14-10-15-25(40)28(23)32(42)30(35)34(44)37(45)33(43)27(20(4)38)31(41)29(19(2)3)36(26,37)6/h10,14-15,19,21,24,26-27,29-30,40,45H,7-9,11-13,16-18H2,1-6H3/t24-,26-,27?,29?,30?,35-,36-,37+/m1/s1
InChIKeyNOWCIHNVJQIAFR-KMVLLJNVSA-N
XLogP5.59
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone with MolForge

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Related Compounds

(4aR,5R,5aR,6S,12aR)-2-acetyl-7-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a,6-trimethyl-5-(2-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123258749
(4aR,5R,5aS,6S,12aR)-2-acetyl-6-(2-cyclopentylprop-2-enyl)-10,12a-dihydroxy-4a,5,5a-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123527137
(4aS,5R,5aS,6R,12aR)-2-acetyl-5,10,12a-trihydroxy-4a,5a-dimethyl-6-(3-phenylpropyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123581276
(2R,4R,4aR,5R,5aR,6S,11aS,12aR)-5-(4-cyclopentyl-2-oxobutyl)-3,10,12,12a-tetrahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91189348
(4aS,5R,5aS,6R,12aR)-2-acetyl-5,10,12a-trihydroxy-4a,5a,6-trimethyl-9-phenyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123243077
(4aS,5R,5aS,6R,12aR)-2-acetyl-9-cyclopenta-1,3-dien-1-yl-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123941244
(4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123486214
(4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123643548
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[(E)-2-methylhex-1-enyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123434267
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123737829
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-(4-pentylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123243119
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[4-(5-methyl-2-oxohexyl)phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123196303

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123652127) is (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CCCC(=O)C[C@@H]1[C@]2(C)C(C(=O)c3c(O)cccc3[C@H]2CCC2CCCC2)C(=O)[C@@]2(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]12C.
What is the InChIKey of (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The InChIKey is NOWCIHNVJQIAFR-KMVLLJNVSA-N. The full InChI is InChI=1S/C37H48O8/c1-7-11-22(39)18-26-35(5)24(17-16-21-12-8-9-13-21)23-14-10-15-25(40)28(23)32(42)30(35)34(44)37(45)33(43)27(20(4)38)31(41)29(19(2)3)36(26,37)6/h10,14-15,19,21,24,26-27,29-30,40,45H,7-9,11-13,16-18H2,1-6H3/t24-,26-,27?,29?,30?,35-,36-,37+/m1/s1.
What are the key properties of (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
(4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 620.78 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123652127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).